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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
Cation | Neutral | Difference | Vertical | Difference | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -198.8470165 | -199.4219546 | 0.5749381 | 0.0000000 | 199.4219546 | ||||||
cm-1 | 542.1 | 446.6 | 95.4 | ||||||||
eV | -5410.902 | 0.067 | -5410.835 | -5426.547 | 0.055 | -5426.492 | 15.645 | 0.012 | 15.657 | 0.000 | 5426.547 |